N-[2-(2-nitrophenyl)ethyl]pentan-3-amine

C13H20N2O2 — CID 55145860

IUPACN-[2-(2-nitrophenyl)ethyl]pentan-3-amine
SMILESCCC(CC)NCCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H20N2O2/c1-3-12(4-2)14-10-9-11-7-5-6-8-13(11)15(16)17/h5-8,12,14H,3-4,9-10H2,1-2H3
InChIKeyFWLBHLAWSGRITO-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.92
Rot. Bonds7

About N-[2-(2-nitrophenyl)ethyl]pentan-3-amine

N-[2-(2-nitrophenyl)ethyl]pentan-3-amine (PubChem CID 55145860) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is N-[2-(2-nitrophenyl)ethyl]pentan-3-amine.

Molecular Properties

Compound NameN-[2-(2-nitrophenyl)ethyl]pentan-3-amine
PubChem CID55145860
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC NameN-[2-(2-nitrophenyl)ethyl]pentan-3-amine
SMILESCCC(CC)NCCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H20N2O2/c1-3-12(4-2)14-10-9-11-7-5-6-8-13(11)15(16)17/h5-8,12,14H,3-4,9-10H2,1-2H3
InChIKeyFWLBHLAWSGRITO-UHFFFAOYSA-N
XLogP2.92
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2-nitrophenyl)methyl]pentan-3-amine
CID 28566580
4-methyl-2-[2-(2-nitrophenyl)ethylamino]pentan-1-ol
CID 63062794
3-methyl-N-[2-(2-nitrophenyl)ethyl]butan-2-amine
CID 63062789
N,3-diethyl-5-(2-nitrophenyl)pentan-2-amine
CID 55219961
1-N,1-N,4-trimethyl-2-N-[2-(2-nitrophenyl)ethyl]pentane-1,2-diamine
CID 63063145
1-N,1-N-diethyl-2-N-[2-(2-nitrophenyl)ethyl]propane-1,2-diamine
CID 63063149
2-(2-nitrophenyl)-N-pentan-3-ylacetamide
CID 884922
(1S)-1-(4-methylphenyl)-N-[2-(2-nitrophenyl)ethyl]ethanamine
CID 81349422
1-(4-fluorophenyl)-N-[2-(2-nitrophenyl)ethyl]ethanamine
CID 63062284
(1R)-1-(4-bromophenyl)-N-[2-(2-nitrophenyl)ethyl]ethanamine
CID 81356224
1,1-dimethyl-2-[2-(2-nitrophenyl)ethyl]hydrazine
CID 83014156
N-[2-(2-nitrophenyl)ethyl]pentan-1-amine
CID 55145861

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-nitrophenyl)ethyl]pentan-3-amine?
The IUPAC name of N-[2-(2-nitrophenyl)ethyl]pentan-3-amine (CID 55145860) is N-[2-(2-nitrophenyl)ethyl]pentan-3-amine.
What is the SMILES notation for N-[2-(2-nitrophenyl)ethyl]pentan-3-amine?
The canonical SMILES for N-[2-(2-nitrophenyl)ethyl]pentan-3-amine is CCC(CC)NCCc1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[2-(2-nitrophenyl)ethyl]pentan-3-amine?
The InChIKey is FWLBHLAWSGRITO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-3-12(4-2)14-10-9-11-7-5-6-8-13(11)15(16)17/h5-8,12,14H,3-4,9-10H2,1-2H3.
What are the key properties of N-[2-(2-nitrophenyl)ethyl]pentan-3-amine?
N-[2-(2-nitrophenyl)ethyl]pentan-3-amine has a molecular weight of 236.31 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-nitrophenyl)ethyl]pentan-3-amine is sourced from PubChem (CID 55145860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).